[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate

C9H12F6O3 — CID 59705851

IUPAC[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate
SMILESCCCC(=O)OC(C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6O3/c1-3-4-6(16)18-5(2)7(17,8(10,11)12)9(13,14)15/h5,17H,3-4H2,1-2H3
InChIKeyOBRZYMCKDZWLMF-UHFFFAOYSA-N
MW282.18 g/mol
LogP2.57
Rot. Bonds4

About [4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate

[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate (PubChem CID 59705851) has the molecular formula C9H12F6O3 and a molecular weight of 282.18 g/mol. Its IUPAC name is [4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate.

Molecular Properties

Compound Name[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate
PubChem CID59705851
Molecular FormulaC9H12F6O3
Molecular Weight282.18 g/mol
Exact Mass282.07
IUPAC Name[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate
SMILESCCCC(=O)OC(C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6O3/c1-3-4-6(16)18-5(2)7(17,8(10,11)12)9(13,14)15/h5,17H,3-4H2,1-2H3
InChIKeyOBRZYMCKDZWLMF-UHFFFAOYSA-N
XLogP2.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate?
The IUPAC name of [4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate (CID 59705851) is [4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate.
What is the SMILES notation for [4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate?
The canonical SMILES for [4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate is CCCC(=O)OC(C)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate?
The InChIKey is OBRZYMCKDZWLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6O3/c1-3-4-6(16)18-5(2)7(17,8(10,11)12)9(13,14)15/h5,17H,3-4H2,1-2H3.
What are the key properties of [4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate?
[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate has a molecular weight of 282.18 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate is sourced from PubChem (CID 59705851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).